Effect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al addition

A method combining molecular dynamics (MD) and Monte Carlo (MC) simulation is used to analyze the short-range ordering and grain boundary (GB) segregation in the bi-crystals of equiatomic CoCrFeNi and Al (8 at%)-CoCrFeNi high-entropy alloys (HEAs). Based on the structures of the two HEAs obtained by...

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Main Authors: Babicheva, Rita, Jarlöv, Asker, Zheng, Han, Dmitriev, Sergey, Korznikova, Elena, Nai, Sharon Mui Ling, Ramamurty, Upadrasta, Zhou, Kun
Other Authors: School of Mechanical and Aerospace Engineering
Format: Article
Language:English
Published: 2022
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Online Access:https://hdl.handle.net/10356/163483
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Institution: Nanyang Technological University
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spelling sg-ntu-dr.10356-1634832022-12-07T06:33:29Z Effect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al addition Babicheva, Rita Jarlöv, Asker Zheng, Han Dmitriev, Sergey Korznikova, Elena Nai, Sharon Mui Ling Ramamurty, Upadrasta Zhou, Kun School of Mechanical and Aerospace Engineering Nanyang Environment and Water Research Institute Environmental Process Modelling Centre Engineering::Mechanical engineering High-Entropy Alloy Molecular Dynamics Simulation A method combining molecular dynamics (MD) and Monte Carlo (MC) simulation is used to analyze the short-range ordering and grain boundary (GB) segregation in the bi-crystals of equiatomic CoCrFeNi and Al (8 at%)-CoCrFeNi high-entropy alloys (HEAs). Based on the structures of the two HEAs obtained by the combined MC/MD method, their defect evolution and deformation mechanisms during shear deformation at 300 K are studied. In addition, the bi-crystals of the Al (8 at%)-CoCrFeNi HEA with the inclusion of B2 intermetallic AlNi particles at the GBs are considered. For the CoCrFeNi HEA, the Cr and Fe atoms are revealed to segregate to GBs. In contrast, it is observed in the Al (8 at%)-CoCrFeNi HEA that Al and Fe have a strong tendency to segregate to GBs, while local ordering results in the formation of Fe3Al clusters, which in turn increase the stacking fault energy of the alloy. The GB segregation and the deformation behaviour of the alloys are found to be highly sensitive to the crystallographic orientation of the bi-crystals. The GB segregation, especially by the Al atoms, stabilizes the GBs and resists the plastic deformation through GB sliding and the GB migration. Overall, the Al (8 at%)-CoCrFeNi HEA with Al-atom segregation at GBs demonstrates an increased shear yield strength compared with the material without the Al addition. On the other hand, the AlNi particles reduce the yield strength of the HEA owing to the formation of amorphous structure at the face-centered cubic/B2 interface and thus facilite the GB sliding. The obtained results provide insights into designing HEAs with improved mechanical properties through GB engineering. Agency for Science, Technology and Research (A*STAR) This work is funded by the Structural Metals and Alloys Programme (Grant reference No. A18b1B0061) of the Agency for Science, Technology and Research (A*STAR) of Singapore. A. Jarlov is grateful for the scholarship from the A*STAR Graduate Academy, Singapore. E. Korznikova acknowledges the financial support offered by the grant of the Russian Science Foundation (No. 21-12-00275). 2022-12-07T06:33:29Z 2022-12-07T06:33:29Z 2022 Journal Article Babicheva, R., Jarlöv, A., Zheng, H., Dmitriev, S., Korznikova, E., Nai, S. M. L., Ramamurty, U. & Zhou, K. (2022). Effect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al addition. Computational Materials Science, 215, 111762-. https://dx.doi.org/10.1016/j.commatsci.2022.111762 0927-0256 https://hdl.handle.net/10356/163483 10.1016/j.commatsci.2022.111762 2-s2.0-85137672506 215 111762 en A18B1b0061 Computational Materials Science © 2022 Elsevier B.V. All rights reserved.
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic Engineering::Mechanical engineering
High-Entropy Alloy
Molecular Dynamics Simulation
spellingShingle Engineering::Mechanical engineering
High-Entropy Alloy
Molecular Dynamics Simulation
Babicheva, Rita
Jarlöv, Asker
Zheng, Han
Dmitriev, Sergey
Korznikova, Elena
Nai, Sharon Mui Ling
Ramamurty, Upadrasta
Zhou, Kun
Effect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al addition
description A method combining molecular dynamics (MD) and Monte Carlo (MC) simulation is used to analyze the short-range ordering and grain boundary (GB) segregation in the bi-crystals of equiatomic CoCrFeNi and Al (8 at%)-CoCrFeNi high-entropy alloys (HEAs). Based on the structures of the two HEAs obtained by the combined MC/MD method, their defect evolution and deformation mechanisms during shear deformation at 300 K are studied. In addition, the bi-crystals of the Al (8 at%)-CoCrFeNi HEA with the inclusion of B2 intermetallic AlNi particles at the GBs are considered. For the CoCrFeNi HEA, the Cr and Fe atoms are revealed to segregate to GBs. In contrast, it is observed in the Al (8 at%)-CoCrFeNi HEA that Al and Fe have a strong tendency to segregate to GBs, while local ordering results in the formation of Fe3Al clusters, which in turn increase the stacking fault energy of the alloy. The GB segregation and the deformation behaviour of the alloys are found to be highly sensitive to the crystallographic orientation of the bi-crystals. The GB segregation, especially by the Al atoms, stabilizes the GBs and resists the plastic deformation through GB sliding and the GB migration. Overall, the Al (8 at%)-CoCrFeNi HEA with Al-atom segregation at GBs demonstrates an increased shear yield strength compared with the material without the Al addition. On the other hand, the AlNi particles reduce the yield strength of the HEA owing to the formation of amorphous structure at the face-centered cubic/B2 interface and thus facilite the GB sliding. The obtained results provide insights into designing HEAs with improved mechanical properties through GB engineering.
author2 School of Mechanical and Aerospace Engineering
author_facet School of Mechanical and Aerospace Engineering
Babicheva, Rita
Jarlöv, Asker
Zheng, Han
Dmitriev, Sergey
Korznikova, Elena
Nai, Sharon Mui Ling
Ramamurty, Upadrasta
Zhou, Kun
format Article
author Babicheva, Rita
Jarlöv, Asker
Zheng, Han
Dmitriev, Sergey
Korznikova, Elena
Nai, Sharon Mui Ling
Ramamurty, Upadrasta
Zhou, Kun
author_sort Babicheva, Rita
title Effect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al addition
title_short Effect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al addition
title_full Effect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al addition
title_fullStr Effect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al addition
title_full_unstemmed Effect of short-range ordering and grain boundary segregation on shear deformation of CoCrFeNi high-entropy alloys with Al addition
title_sort effect of short-range ordering and grain boundary segregation on shear deformation of cocrfeni high-entropy alloys with al addition
publishDate 2022
url https://hdl.handle.net/10356/163483
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